CID 463283

Dtxsid70938664

Structural Information

Molecular Formula
C33H51N3O8
SMILES
C[C@H](COC1=CC=C(C=C1)C[C@@H]([C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C33H51N3O8/c1-22(37)21-42-25-15-13-24(14-16-25)18-27(36-31(41)44-33(5,6)7)29(39)20-34-19-28(38)26(17-23-11-9-8-10-12-23)35-30(40)43-32(2,3)4/h8-16,22,26-29,34,37-39H,17-21H2,1-7H3,(H,35,40)(H,36,41)/t22-,26+,27+,28-,29-/m1/s1
InChIKey
SPEPPPKXFJRIFN-VUGKQVTMSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-[(2R)-2-hydroxypropoxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

617.3676 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.37488 247.7
[M+Na]+ 640.35682 240.9
[M-H]- 616.36032 247.4
[M+NH4]+ 635.40142 228.5
[M+K]+ 656.33076 243.0
[M+H-H2O]+ 600.36486 238.2
[M+HCOO]- 662.36580 219.7
[M+CH3COO]- 676.38145 266.2
[M+Na-2H]- 638.34227 242.3
[M]+ 617.36705 250.1
[M]- 617.36815 250.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.